3-(chloromethyl)heptane;1-chlorononane

C17H36Cl2 — CID 175411183

IUPAC3-(chloromethyl)heptane;1-chlorononane
SMILESCCCCC(CC)CCl.CCCCCCCCCCl
InChIInChI=1S/C9H19Cl.C8H17Cl/c1-2-3-4-5-6-7-8-9-10;1-3-5-6-8(4-2)7-9/h2-9H2,1H3;8H,3-7H2,1-2H3
InChIKeyMGVZPWCDBWXRAQ-UHFFFAOYSA-N
MW311.38 g/mol
LogP7.42
Rot. Bonds12

About 3-(chloromethyl)heptane;1-chlorononane

3-(chloromethyl)heptane;1-chlorononane (PubChem CID 175411183) has the molecular formula C17H36Cl2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(chloromethyl)heptane;1-chlorononane.

Molecular Properties

Compound Name3-(chloromethyl)heptane;1-chlorononane
PubChem CID175411183
Molecular FormulaC17H36Cl2
Molecular Weight311.38 g/mol
Exact Mass310.22
IUPAC Name3-(chloromethyl)heptane;1-chlorononane
SMILESCCCCC(CC)CCl.CCCCCCCCCCl
InChIInChI=1S/C9H19Cl.C8H17Cl/c1-2-3-4-5-6-7-8-9-10;1-3-5-6-8(4-2)7-9/h2-9H2,1H3;8H,3-7H2,1-2H3
InChIKeyMGVZPWCDBWXRAQ-UHFFFAOYSA-N
XLogP7.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.38
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-5-ethylundecane
CID 122651411
1-chloro-2-(chloromethyl)undecane
CID 79448197
1-chlorononane
CID 17185
1-chloropentadecane
CID 20996
1-chloropentane;tetracosane
CID 174427484
1-chloropentane;octacosane
CID 174937871
1-chloropentane;pentadecane
CID 174295582
4-(chloromethyl)tridecane
CID 66033644
3-ethylpentacosane
CID 22224239
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
3-ethylicosane
CID 528487

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)heptane;1-chlorononane?
The IUPAC name of 3-(chloromethyl)heptane;1-chlorononane (CID 175411183) is 3-(chloromethyl)heptane;1-chlorononane.
What is the SMILES notation for 3-(chloromethyl)heptane;1-chlorononane?
The canonical SMILES for 3-(chloromethyl)heptane;1-chlorononane is CCCCC(CC)CCl.CCCCCCCCCCl.
What is the InChIKey of 3-(chloromethyl)heptane;1-chlorononane?
The InChIKey is MGVZPWCDBWXRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19Cl.C8H17Cl/c1-2-3-4-5-6-7-8-9-10;1-3-5-6-8(4-2)7-9/h2-9H2,1H3;8H,3-7H2,1-2H3.
What are the key properties of 3-(chloromethyl)heptane;1-chlorononane?
3-(chloromethyl)heptane;1-chlorononane has a molecular weight of 311.38 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)heptane;1-chlorononane is sourced from PubChem (CID 175411183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).